ID: ALA2062326

Max Phase: Preclinical

Molecular Formula: C42H42F6N4O8

Molecular Weight: 694.72

Molecule Type: Small molecule

Associated Items:

Representations

Synonyms (2): TCMDC-140967 | TCMDC-140967
Synonyms from Alternative Forms(2):

    Canonical SMILES:  CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2c(F)cc(F)cc2F)nc(=O)c2ccccc21.O=C(O)C(O)C(O)C(=O)O

    Standard InChI:  InChI=1S/C38H36F6N4O2.C4H6O6/c1-3-46(4-2)19-20-47(23-25-9-11-26(12-10-25)27-13-15-28(16-14-27)38(42,43)44)36(49)24-48-34-8-6-5-7-31(34)37(50)45-35(48)18-17-30-32(40)21-29(39)22-33(30)41;5-1(3(7)8)2(6)4(9)10/h5-16,21-22H,3-4,17-20,23-24H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)

    Standard InChI Key:  KHKVBKGKTXROIN-UHFFFAOYSA-N

    Associated Targets(Human)

    HepG2 196354 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Glucose transporter 14755 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Associated Targets(non-human)

    Plasmodium falciparum 966862 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Hexose transporter 1 14071 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Glucose transporter 14035 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Molecule Features

    Natural Product: NoOral: NoChemical Probe: NoParenteral: No
    Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
    Chirality: NoAvailability: NoProdrug: No

    Drug Indications

    MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

    Mechanisms of Action

    Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

    Properties

    Molecular Weight: 694.72Molecular Weight (Monoisotopic): 694.2742AlogP: 7.66#Rotatable Bonds: 13
    Polar Surface Area: 58.44Molecular Species: NEUTRALHBA: 5HBD: 0
    #RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 0#RO5 Violations (Lipinski): 2
    CX Acidic pKa: CX Basic pKa: 8.31CX LogP: 7.47CX LogD: 6.51
    Aromatic Rings: 5Heavy Atoms: 50QED Weighted: 0.12Np Likeness Score: -1.40

    References

    1. Gamo FJ, Sanz LM, Vidal J, de Cozar C, Alvarez E, Lavandera JL, Vanderwall DE, Green DV, Kumar V, Hasan S, Brown JR, Peishoff CE, Cardon LR, Garcia-Bustos JF..  (2010)  Thousands of chemical starting points for antimalarial lead identification.,  465  (7296): [PMID:20485427] [10.1038/nature09107]
    2. St. Jude Leishmania screening dataset.,  [10.6019/CHEMBL3433997]